data_JA8 # _chem_comp.id JA8 _chem_comp.name "5-bromanyl-1,3-benzothiazol-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H5 Br N2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-02-13 _chem_comp.pdbx_modified_date 2020-02-21 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 229.097 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JA8 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 6QOG _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal JA8 C10 C1 C 0 1 Y N N -13.161 8.805 -26.791 -1.061 -0.466 -0.004 C10 JA8 1 JA8 BR1 BR1 BR 0 0 N N N -13.193 7.233 -30.697 3.098 -0.290 0.001 BR1 JA8 2 JA8 C02 C2 C 0 1 Y N N -13.004 8.376 -29.173 1.267 0.183 -0.002 C02 JA8 3 JA8 C03 C3 C 0 1 Y N N -12.541 9.669 -29.370 0.902 1.522 -0.006 C03 JA8 4 JA8 C04 C4 C 0 1 Y N N -12.391 10.524 -28.277 -0.430 1.872 0.000 C04 JA8 5 JA8 C05 C5 C 0 1 Y N N -12.700 10.086 -26.985 -1.413 0.887 -0.000 C05 JA8 6 JA8 S06 S1 S 0 1 Y N N -12.644 10.815 -25.404 -3.172 1.003 0.003 S06 JA8 7 JA8 C07 C6 C 0 1 Y N N -13.229 9.411 -24.565 -3.302 -0.750 -0.000 C07 JA8 8 JA8 N08 N1 N 0 1 N N N -13.443 9.291 -23.171 -4.490 -1.452 0.001 N08 JA8 9 JA8 N09 N2 N 0 1 Y N N -13.431 8.465 -25.488 -2.130 -1.287 -0.003 N09 JA8 10 JA8 C11 C7 C 0 1 Y N N -13.313 7.927 -27.904 0.310 -0.802 -0.001 C11 JA8 11 JA8 H1 H1 H 0 1 N N N -12.298 10.012 -30.365 1.663 2.289 -0.007 H1 JA8 12 JA8 H2 H2 H 0 1 N N N -12.034 11.532 -28.430 -0.712 2.915 -0.002 H2 JA8 13 JA8 H3 H3 H 0 1 N N N -13.777 8.372 -22.962 -5.335 -0.975 0.004 H3 JA8 14 JA8 H4 H4 H 0 1 N N N -12.583 9.451 -22.687 -4.480 -2.422 -0.001 H4 JA8 15 JA8 H5 H5 H 0 1 N N N -13.667 6.918 -27.756 0.608 -1.840 0.002 H5 JA8 16 # # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal JA8 BR1 C02 SING N N 1 JA8 C03 C02 DOUB Y N 2 JA8 C03 C04 SING Y N 3 JA8 C02 C11 SING Y N 4 JA8 C04 C05 DOUB Y N 5 JA8 C11 C10 DOUB Y N 6 JA8 C05 C10 SING Y N 7 JA8 C05 S06 SING Y N 8 JA8 C10 N09 SING Y N 9 JA8 N09 C07 DOUB Y N 10 JA8 S06 C07 SING Y N 11 JA8 C07 N08 SING N N 12 JA8 C03 H1 SING N N 13 JA8 C04 H2 SING N N 14 JA8 N08 H3 SING N N 15 JA8 N08 H4 SING N N 16 JA8 C11 H5 SING N N 17 # # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor JA8 InChI InChI 1.03 "InChI=1S/C7H5BrN2S/c8-4-1-2-6-5(3-4)10-7(9)11-6/h1-3H,(H2,9,10)" JA8 InChIKey InChI 1.03 ZPUJTWBWSOOMRP-UHFFFAOYSA-N JA8 SMILES_CANONICAL CACTVS 3.385 "Nc1sc2ccc(Br)cc2n1" JA8 SMILES CACTVS 3.385 "Nc1sc2ccc(Br)cc2n1" JA8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1Br)nc(s2)N" JA8 SMILES "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1Br)nc(s2)N" # _pdbx_chem_comp_identifier.comp_id JA8 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "5-bromanyl-1,3-benzothiazol-2-amine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JA8 "Create component" 2019-02-13 RCSB JA8 "Initial release" 2020-02-26 RCSB ##